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Search term: 26754-48-3 (Found by approved synonym)

ChemSpider 2D Image | Terpenolic Acid | C8H12O4

Terpenolic Acid

  • Molecular FormulaC8H12O4
  • Average mass172.178 Da
  • Monoisotopic mass172.073563 Da
  • ChemSpider ID104849

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2,2-Dimethyl-5-oxotetrahydro-3-furanyl)acetic acid [ACD/IUPAC Name]
(2,2-Dimethyl-5-oxotetrahydro-3-furanyl)essigsäure [German] [ACD/IUPAC Name]
(2,2-Dimethyl-5-oxotetrahydrofuran-3-yl)acetic acid
116-51-8 [RN]
247-961-4 [EINECS]
26754-48-3 [RN]
3-(1-Hydroxy-1-methylethyl)glutaric Acid g-Lactone
3-Furanacetic acid, tetrahydro-2,2-dimethyl-5-oxo- [ACD/Index Name]
Acide (2,2-diméthyl-5-oxotétrahydro-3-furanyl)acétique [French] [ACD/IUPAC Name]
Terpenolic Acid
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9149PCO1CP [DBID]
UNII:9149PCO1CP [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 362.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.9±6.0 kJ/mol
Flash Point: 150.9±13.9 °C
Index of Refraction: 1.462
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.14
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 146.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-005  (Modified Grain method)
    MP  (exp database):  90 deg C
    Subcooled liquid VP: 0.00042 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.354e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42215 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-009  atm-m3/mole
   Group Method:   6.43E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.407E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -7.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7285
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1114  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8748
   Biowin6 (MITI Non-Linear Model):   0.8919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6468
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.056 Pa (0.00042 mm Hg)
  Log Koa (Koawin est  ): 7.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  5.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.000467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2546 E-12 cm3/molecule-sec
      Half-Life =     2.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.195E+007  hours   (4.978E+005 days)
    Half-Life from Model Lake : 1.303E+008  hours   (5.431E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0015          60.3         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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